4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide

C122H162N40O12S8 — CID 172986139

IUPAC4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)N/N=C2/CCOc3cccnc32)CC1.CC1CN(C(=S)N/N=C2/CCOc3cccnc32)CCN1.C[C@@H]1CN(C(=S)N/N=C2/CCOc3cccnc32)C[C@H](C)N1.O=C1CN(C(=S)N/N=C2/CCOc3cccnc32)CCN1.S=C(N/N=C1/CCOc2cccnc21)N1CCN(CCN2CCOCC2)CC1.S=C(N/N=C1/CCOc2cccnc21)N1CCN2CCCC2C1.S=C(N/N=C1/CCOc2cccnc21)N1CCN2CCCCC2C1.S=C(N/N=C1/CCOc2cccnc21)N1CCOCC1
InChIInChI=1S/C19H28N6O2S.C17H23N5OS.C16H21N5OS.C15H19N5O2S.C15H21N5OS.C14H19N5OS.C13H15N5O2S.C13H16N4O2S/c28-19(22-21-16-3-13-27-17-2-1-4-20-18(16)17)25-9-7-23(8-10-25)5-6-24-11-14-26-15-12-24;24-17(22-10-9-21-8-2-1-4-13(21)12-22)20-19-14-6-11-23-15-5-3-7-18-16(14)15;23-16(21-9-8-20-7-2-3-12(20)11-21)19-18-13-5-10-22-14-4-1-6-17-15(13)14;1-11(21)19-6-8-20(9-7-19)15(23)18-17-12-4-10-22-13-3-2-5-16-14(12)13;1-10-8-20(9-11(2)17-10)15(22)19-18-12-5-7-21-13-4-3-6-16-14(12)13;1-10-9-19(7-6-15-10)14(21)18-17-11-4-8-20-12-3-2-5-16-13(11)12;19-11-8-18(6-5-14-11)13(21)17-16-9-3-7-20-10-2-1-4-15-12(9)10;20-13(17-5-8-18-9-6-17)16-15-10-3-7-19-11-2-1-4-14-12(10)11/h1-2,4H,3,5-15H2,(H,22,28);3,5,7,13H,1-2,4,6,8-12H2,(H,20,24);1,4,6,12H,2-3,5,7-11H2,(H,19,23);2-3,5H,4,6-10H2,1H3,(H,18,23);3-4,6,10-11,17H,5,7-9H2,1-2H3,(H,19,22);2-3,5,10,15H,4,6-9H2,1H3,(H,18,21);1-2,4H,3,5-8H2,(H,14,19)(H,17,21);1-2,4H,3,5-9H2,(H,16,20)/b21-16-;19-14-;18-13-;17-12-;18-12-;17-11-;16-9-;15-10-/t;;;;10-,11+;;;
InChIKeyOHXFODCTHKQDCD-BBUWVEJQSA-N
MW2637.44 g/mol
LogP6.35
Rot. Bonds11

About 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide

4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide (PubChem CID 172986139) has the molecular formula C122H162N40O12S8 and a molecular weight of 2637.44 g/mol. Its IUPAC name is 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide
PubChem CID172986139
Molecular FormulaC122H162N40O12S8
Molecular Weight2637.44 g/mol
Exact Mass2635.11
IUPAC Name4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide
SMILESCC(=O)N1CCN(C(=S)N/N=C2/CCOc3cccnc32)CC1.CC1CN(C(=S)N/N=C2/CCOc3cccnc32)CCN1.C[C@@H]1CN(C(=S)N/N=C2/CCOc3cccnc32)C[C@H](C)N1.O=C1CN(C(=S)N/N=C2/CCOc3cccnc32)CCN1.S=C(N/N=C1/CCOc2cccnc21)N1CCN(CCN2CCOCC2)CC1.S=C(N/N=C1/CCOc2cccnc21)N1CCN2CCCC2C1.S=C(N/N=C1/CCOc2cccnc21)N1CCN2CCCCC2C1.S=C(N/N=C1/CCOc2cccnc21)N1CCOCC1
InChIInChI=1S/C19H28N6O2S.C17H23N5OS.C16H21N5OS.C15H19N5O2S.C15H21N5OS.C14H19N5OS.C13H15N5O2S.C13H16N4O2S/c28-19(22-21-16-3-13-27-17-2-1-4-20-18(16)17)25-9-7-23(8-10-25)5-6-24-11-14-26-15-12-24;24-17(22-10-9-21-8-2-1-4-13(21)12-22)20-19-14-6-11-23-15-5-3-7-18-16(14)15;23-16(21-9-8-20-7-2-3-12(20)11-21)19-18-13-5-10-22-14-4-1-6-17-15(13)14;1-11(21)19-6-8-20(9-7-19)15(23)18-17-12-4-10-22-13-3-2-5-16-14(12)13;1-10-8-20(9-11(2)17-10)15(22)19-18-12-5-7-21-13-4-3-6-16-14(12)13;1-10-9-19(7-6-15-10)14(21)18-17-11-4-8-20-12-3-2-5-16-13(11)12;19-11-8-18(6-5-14-11)13(21)17-16-9-3-7-20-10-2-1-4-15-12(9)10;20-13(17-5-8-18-9-6-17)16-15-10-3-7-19-11-2-1-4-14-12(10)11/h1-2,4H,3,5-15H2,(H,22,28);3,5,7,13H,1-2,4,6,8-12H2,(H,20,24);1,4,6,12H,2-3,5,7-11H2,(H,19,23);2-3,5H,4,6-10H2,1H3,(H,18,23);3-4,6,10-11,17H,5,7-9H2,1-2H3,(H,19,22);2-3,5,10,15H,4,6-9H2,1H3,(H,18,21);1-2,4H,3,5-8H2,(H,14,19)(H,17,21);1-2,4H,3,5-9H2,(H,16,20)/b21-16-;19-14-;18-13-;17-12-;18-12-;17-11-;16-9-;15-10-/t;;;;10-,11+;;;
InChIKeyOHXFODCTHKQDCD-BBUWVEJQSA-N
XLogP6.35
TPSA502.89 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds11
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002637.44
LogP ≤ 56.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide?
The IUPAC name of 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide (CID 172986139) is 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide.
What is the SMILES notation for 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide?
The canonical SMILES for 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide is CC(=O)N1CCN(C(=S)N/N=C2/CCOc3cccnc32)CC1.CC1CN(C(=S)N/N=C2/CCOc3cccnc32)CCN1.C[C@@H]1CN(C(=S)N/N=C2/CCOc3cccnc32)C[C@H](C)N1.O=C1CN(C(=S)N/N=C2/CCOc3cccnc32)CCN1.S=C(N/N=C1/CCOc2cccnc21)N1CCN(CCN2CCOCC2)CC1.S=C(N/N=C1/CCOc2cccnc21)N1CCN2CCCC2C1.S=C(N/N=C1/CCOc2cccnc21)N1CCN2CCCCC2C1.S=C(N/N=C1/CCOc2cccnc21)N1CCOCC1.
What is the InChIKey of 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide?
The InChIKey is OHXFODCTHKQDCD-BBUWVEJQSA-N. The full InChI is InChI=1S/C19H28N6O2S.C17H23N5OS.C16H21N5OS.C15H19N5O2S.C15H21N5OS.C14H19N5OS.C13H15N5O2S.C13H16N4O2S/c28-19(22-21-16-3-13-27-17-2-1-4-20-18(16)17)25-9-7-23(8-10-25)5-6-24-11-14-26-15-12-24;24-17(22-10-9-21-8-2-1-4-13(21)12-22)20-19-14-6-11-23-15-5-3-7-18-16(14)15;23-16(21-9-8-20-7-2-3-12(20)11-21)19-18-13-5-10-22-14-4-1-6-17-15(13)14;1-11(21)19-6-8-20(9-7-19)15(23)18-17-12-4-10-22-13-3-2-5-16-14(12)13;1-10-8-20(9-11(2)17-10)15(22)19-18-12-5-7-21-13-4-3-6-16-14(12)13;1-10-9-19(7-6-15-10)14(21)18-17-11-4-8-20-12-3-2-5-16-13(11)12;19-11-8-18(6-5-14-11)13(21)17-16-9-3-7-20-10-2-1-4-15-12(9)10;20-13(17-5-8-18-9-6-17)16-15-10-3-7-19-11-2-1-4-14-12(10)11/h1-2,4H,3,5-15H2,(H,22,28);3,5,7,13H,1-2,4,6,8-12H2,(H,20,24);1,4,6,12H,2-3,5,7-11H2,(H,19,23);2-3,5H,4,6-10H2,1H3,(H,18,23);3-4,6,10-11,17H,5,7-9H2,1-2H3,(H,19,22);2-3,5,10,15H,4,6-9H2,1H3,(H,18,21);1-2,4H,3,5-8H2,(H,14,19)(H,17,21);1-2,4H,3,5-9H2,(H,16,20)/b21-16-;19-14-;18-13-;17-12-;18-12-;17-11-;16-9-;15-10-/t;;;;10-,11+;;;.
What are the key properties of 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide?
4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide has a molecular weight of 2637.44 g/mol, XLogP of 6.35, 11 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide;(3R,5S)-N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3,5-dimethylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-methylpiperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]morpholine-4-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-4-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide;N-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-oxopiperazine-1-carbothioamide is sourced from PubChem (CID 172986139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).